5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 534489
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1Cc2[nH]cnc2CC1C(=O)O)/CCC=C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)5-4-6-13(3)7-8-20-10-15-14(18-11-19-15)9-16(20)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,18,19)(H,21,22)/b13-7+
• InChIKey: MFMLZHBCLMCXGL-NTUHNPAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5045775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31593466
• LogD (pH = 7.4): -0.11695513
• Log P: -0.05549292
• 摩尔折射率: 88.9155 cm^3
• 极化性: 33.74393 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.95
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6